source: trunk/help/Laboratory X.htm @ 611

Last change on this file since 611 was 611, checked in by vondreele, 10 years ago
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384        mso-fareast-font-family:"Times New Roman";
385        mso-fareast-theme-font:minor-fareast;
386        font-weight:bold;}
387h2
388        {mso-style-priority:9;
389        mso-style-unhide:no;
390        mso-style-qformat:yes;
391        mso-style-link:"Heading 2 Char";
392        mso-margin-top-alt:auto;
393        margin-right:0in;
394        mso-margin-bottom-alt:auto;
395        margin-left:0in;
396        mso-pagination:widow-orphan;
397        mso-outline-level:2;
398        font-size:18.0pt;
399        font-family:"Times New Roman","serif";
400        mso-fareast-font-family:"Times New Roman";
401        mso-fareast-theme-font:minor-fareast;
402        font-weight:bold;}
403h3
404        {mso-style-priority:9;
405        mso-style-unhide:no;
406        mso-style-qformat:yes;
407        mso-style-link:"Heading 3 Char";
408        mso-margin-top-alt:auto;
409        margin-right:0in;
410        mso-margin-bottom-alt:auto;
411        margin-left:0in;
412        mso-pagination:widow-orphan;
413        mso-outline-level:3;
414        font-size:13.5pt;
415        font-family:"Times New Roman","serif";
416        mso-fareast-font-family:"Times New Roman";
417        mso-fareast-theme-font:minor-fareast;
418        font-weight:bold;}
419h4
420        {mso-style-noshow:yes;
421        mso-style-priority:9;
422        mso-style-qformat:yes;
423        mso-style-link:"Heading 4 Char";
424        mso-style-next:Normal;
425        margin-top:10.0pt;
426        margin-right:0in;
427        margin-bottom:0in;
428        margin-left:0in;
429        margin-bottom:.0001pt;
430        mso-pagination:widow-orphan lines-together;
431        page-break-after:avoid;
432        mso-outline-level:4;
433        font-size:13.0pt;
434        font-family:"Cambria","serif";
435        mso-ascii-font-family:Cambria;
436        mso-ascii-theme-font:major-latin;
437        mso-fareast-font-family:"Times New Roman";
438        mso-fareast-theme-font:major-fareast;
439        mso-hansi-font-family:Cambria;
440        mso-hansi-theme-font:major-latin;
441        mso-bidi-font-family:"Times New Roman";
442        mso-bidi-theme-font:major-bidi;
443        color:#4F81BD;
444        mso-themecolor:accent1;
445        font-weight:bold;
446        font-style:italic;}
447h5
448        {mso-style-noshow:yes;
449        mso-style-priority:9;
450        mso-style-qformat:yes;
451        mso-style-link:"Heading 5 Char";
452        mso-margin-top-alt:auto;
453        margin-right:0in;
454        mso-margin-bottom-alt:auto;
455        margin-left:0in;
456        mso-pagination:widow-orphan;
457        mso-outline-level:5;
458        font-size:12.0pt;
459        font-family:"Times New Roman","serif";
460        mso-fareast-font-family:"Times New Roman";
461        mso-fareast-theme-font:minor-fareast;
462        color:#4F4FFF;
463        font-weight:bold;}
464a:link, span.MsoHyperlink
465        {mso-style-noshow:yes;
466        mso-style-priority:99;
467        color:blue;
468        text-decoration:underline;
469        text-underline:single;}
470a:visited, span.MsoHyperlinkFollowed
471        {mso-style-noshow:yes;
472        mso-style-priority:99;
473        color:purple;
474        text-decoration:underline;
475        text-underline:single;}
476p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
477        {mso-style-noshow:yes;
478        mso-style-priority:99;
479        mso-style-link:"Document Map Char";
480        margin:0in;
481        margin-bottom:.0001pt;
482        mso-pagination:widow-orphan;
483        font-size:8.0pt;
484        font-family:"Tahoma","sans-serif";
485        mso-fareast-font-family:"Times New Roman";
486        mso-fareast-theme-font:minor-fareast;}
487p
488        {mso-style-noshow:yes;
489        mso-style-priority:99;
490        mso-margin-top-alt:auto;
491        margin-right:0in;
492        mso-margin-bottom-alt:auto;
493        margin-left:0in;
494        mso-pagination:widow-orphan;
495        font-size:12.0pt;
496        font-family:"Times New Roman","serif";
497        mso-fareast-font-family:"Times New Roman";
498        mso-fareast-theme-font:minor-fareast;}
499pre
500        {mso-style-noshow:yes;
501        mso-style-priority:99;
502        mso-style-link:"HTML Preformatted Char";
503        margin:0in;
504        margin-bottom:.0001pt;
505        mso-pagination:widow-orphan;
506        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
507        font-size:10.0pt;
508        font-family:"Courier New";
509        mso-fareast-font-family:"Times New Roman";}
510p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
511        {mso-style-noshow:yes;
512        mso-style-priority:99;
513        mso-style-link:"Balloon Text Char";
514        margin:0in;
515        margin-bottom:.0001pt;
516        mso-pagination:widow-orphan;
517        font-size:8.0pt;
518        font-family:"Tahoma","sans-serif";
519        mso-fareast-font-family:"Times New Roman";
520        mso-fareast-theme-font:minor-fareast;}
521span.MsoPlaceholderText
522        {mso-style-noshow:yes;
523        mso-style-priority:99;
524        mso-style-unhide:no;
525        color:gray;}
526p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
527        {mso-style-noshow:yes;
528        mso-style-priority:1;
529        mso-style-unhide:no;
530        mso-style-qformat:yes;
531        mso-style-parent:"";
532        margin:0in;
533        margin-bottom:.0001pt;
534        mso-pagination:widow-orphan;
535        font-size:12.0pt;
536        font-family:"Times New Roman","serif";
537        mso-fareast-font-family:"Times New Roman";
538        mso-fareast-theme-font:minor-fareast;}
539p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
540        {mso-style-noshow:yes;
541        mso-style-priority:34;
542        mso-style-unhide:no;
543        mso-style-qformat:yes;
544        margin-top:0in;
545        margin-right:0in;
546        margin-bottom:0in;
547        margin-left:.5in;
548        margin-bottom:.0001pt;
549        mso-add-space:auto;
550        mso-pagination:widow-orphan;
551        font-size:12.0pt;
552        font-family:"Times New Roman","serif";
553        mso-fareast-font-family:"Times New Roman";
554        mso-fareast-theme-font:minor-fareast;}
555p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
556        {mso-style-noshow:yes;
557        mso-style-priority:34;
558        mso-style-unhide:no;
559        mso-style-qformat:yes;
560        mso-style-type:export-only;
561        margin-top:0in;
562        margin-right:0in;
563        margin-bottom:0in;
564        margin-left:.5in;
565        margin-bottom:.0001pt;
566        mso-add-space:auto;
567        mso-pagination:widow-orphan;
568        font-size:12.0pt;
569        font-family:"Times New Roman","serif";
570        mso-fareast-font-family:"Times New Roman";
571        mso-fareast-theme-font:minor-fareast;}
572p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
573        {mso-style-noshow:yes;
574        mso-style-priority:34;
575        mso-style-unhide:no;
576        mso-style-qformat:yes;
577        mso-style-type:export-only;
578        margin-top:0in;
579        margin-right:0in;
580        margin-bottom:0in;
581        margin-left:.5in;
582        margin-bottom:.0001pt;
583        mso-add-space:auto;
584        mso-pagination:widow-orphan;
585        font-size:12.0pt;
586        font-family:"Times New Roman","serif";
587        mso-fareast-font-family:"Times New Roman";
588        mso-fareast-theme-font:minor-fareast;}
589p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
590        {mso-style-noshow:yes;
591        mso-style-priority:34;
592        mso-style-unhide:no;
593        mso-style-qformat:yes;
594        mso-style-type:export-only;
595        margin-top:0in;
596        margin-right:0in;
597        margin-bottom:0in;
598        margin-left:.5in;
599        margin-bottom:.0001pt;
600        mso-add-space:auto;
601        mso-pagination:widow-orphan;
602        font-size:12.0pt;
603        font-family:"Times New Roman","serif";
604        mso-fareast-font-family:"Times New Roman";
605        mso-fareast-theme-font:minor-fareast;}
606span.MsoIntenseReference
607        {mso-style-priority:32;
608        mso-style-unhide:no;
609        mso-style-qformat:yes;
610        font-variant:small-caps;
611        color:#C0504D;
612        mso-themecolor:accent2;
613        letter-spacing:.25pt;
614        font-weight:bold;
615        text-decoration:underline;
616        text-underline:single;}
617span.Heading1Char
618        {mso-style-name:"Heading 1 Char";
619        mso-style-priority:9;
620        mso-style-unhide:no;
621        mso-style-locked:yes;
622        mso-style-link:"Heading 1";
623        mso-ansi-font-size:24.0pt;
624        mso-bidi-font-size:24.0pt;
625        font-family:"Times New Roman","serif";
626        mso-ascii-font-family:"Times New Roman";
627        mso-fareast-font-family:"Times New Roman";
628        mso-fareast-theme-font:minor-fareast;
629        mso-hansi-font-family:"Times New Roman";
630        mso-bidi-font-family:"Times New Roman";
631        mso-font-kerning:18.0pt;
632        font-weight:bold;}
633span.Heading2Char
634        {mso-style-name:"Heading 2 Char";
635        mso-style-priority:9;
636        mso-style-unhide:no;
637        mso-style-locked:yes;
638        mso-style-link:"Heading 2";
639        mso-ansi-font-size:18.0pt;
640        mso-bidi-font-size:18.0pt;
641        font-family:"Times New Roman","serif";
642        mso-ascii-font-family:"Times New Roman";
643        mso-fareast-font-family:"Times New Roman";
644        mso-fareast-theme-font:minor-fareast;
645        mso-hansi-font-family:"Times New Roman";
646        mso-bidi-font-family:"Times New Roman";
647        font-weight:bold;}
648span.Heading3Char
649        {mso-style-name:"Heading 3 Char";
650        mso-style-priority:9;
651        mso-style-unhide:no;
652        mso-style-locked:yes;
653        mso-style-link:"Heading 3";
654        mso-ansi-font-size:13.5pt;
655        mso-bidi-font-size:13.5pt;
656        font-family:"Times New Roman","serif";
657        mso-ascii-font-family:"Times New Roman";
658        mso-fareast-font-family:"Times New Roman";
659        mso-fareast-theme-font:minor-fareast;
660        mso-hansi-font-family:"Times New Roman";
661        mso-bidi-font-family:"Times New Roman";
662        font-weight:bold;}
663span.Heading4Char
664        {mso-style-name:"Heading 4 Char";
665        mso-style-noshow:yes;
666        mso-style-priority:9;
667        mso-style-unhide:no;
668        mso-style-locked:yes;
669        mso-style-link:"Heading 4";
670        mso-ansi-font-size:13.0pt;
671        mso-bidi-font-size:13.0pt;
672        font-family:"Cambria","serif";
673        mso-ascii-font-family:Cambria;
674        mso-ascii-theme-font:major-latin;
675        mso-fareast-font-family:"Times New Roman";
676        mso-fareast-theme-font:major-fareast;
677        mso-hansi-font-family:Cambria;
678        mso-hansi-theme-font:major-latin;
679        mso-bidi-font-family:"Times New Roman";
680        mso-bidi-theme-font:major-bidi;
681        color:#4F81BD;
682        mso-themecolor:accent1;
683        font-weight:bold;
684        font-style:italic;}
685span.Heading5Char
686        {mso-style-name:"Heading 5 Char";
687        mso-style-noshow:yes;
688        mso-style-priority:9;
689        mso-style-unhide:no;
690        mso-style-locked:yes;
691        mso-style-link:"Heading 5";
692        mso-ansi-font-size:12.0pt;
693        mso-bidi-font-size:12.0pt;
694        font-family:"Times New Roman","serif";
695        mso-ascii-font-family:"Times New Roman";
696        mso-fareast-font-family:"Times New Roman";
697        mso-fareast-theme-font:minor-fareast;
698        mso-hansi-font-family:"Times New Roman";
699        mso-bidi-font-family:"Times New Roman";
700        color:#4F4FFF;
701        font-weight:bold;}
702span.HTMLPreformattedChar
703        {mso-style-name:"HTML Preformatted Char";
704        mso-style-noshow:yes;
705        mso-style-priority:99;
706        mso-style-unhide:no;
707        mso-style-locked:yes;
708        mso-style-link:"HTML Preformatted";
709        font-family:"Courier New";
710        mso-ascii-font-family:"Courier New";
711        mso-fareast-font-family:"Times New Roman";
712        mso-hansi-font-family:"Courier New";
713        mso-bidi-font-family:"Courier New";}
714span.DocumentMapChar
715        {mso-style-name:"Document Map Char";
716        mso-style-noshow:yes;
717        mso-style-priority:99;
718        mso-style-unhide:no;
719        mso-style-locked:yes;
720        mso-style-link:"Document Map";
721        mso-ansi-font-size:8.0pt;
722        mso-bidi-font-size:8.0pt;
723        font-family:"Tahoma","sans-serif";
724        mso-ascii-font-family:Tahoma;
725        mso-fareast-font-family:"Times New Roman";
726        mso-fareast-theme-font:minor-fareast;
727        mso-hansi-font-family:Tahoma;
728        mso-bidi-font-family:Tahoma;}
729span.BalloonTextChar
730        {mso-style-name:"Balloon Text Char";
731        mso-style-noshow:yes;
732        mso-style-priority:99;
733        mso-style-unhide:no;
734        mso-style-locked:yes;
735        mso-style-link:"Balloon Text";
736        mso-ansi-font-size:8.0pt;
737        mso-bidi-font-size:8.0pt;
738        font-family:"Tahoma","sans-serif";
739        mso-ascii-font-family:Tahoma;
740        mso-fareast-font-family:"Times New Roman";
741        mso-fareast-theme-font:minor-fareast;
742        mso-hansi-font-family:Tahoma;
743        mso-bidi-font-family:Tahoma;}
744span.SpellE
745        {mso-style-name:"";
746        mso-spl-e:yes;}
747span.GramE
748        {mso-style-name:"";
749        mso-gram-e:yes;}
750.MsoChpDefault
751        {mso-style-type:export-only;
752        mso-default-props:yes;
753        font-size:10.0pt;
754        mso-ansi-font-size:10.0pt;
755        mso-bidi-font-size:10.0pt;
756        font-family:"Calibri","sans-serif";
757        mso-ascii-font-family:Calibri;
758        mso-ascii-theme-font:minor-latin;
759        mso-fareast-font-family:Calibri;
760        mso-fareast-theme-font:minor-latin;
761        mso-hansi-font-family:Calibri;
762        mso-hansi-theme-font:minor-latin;
763        mso-bidi-font-family:"Times New Roman";
764        mso-bidi-theme-font:minor-bidi;}
765@page WordSection1
766        {size:8.5in 11.0in;
767        margin:1.0in 1.0in 1.0in 1.0in;
768        mso-header-margin:.5in;
769        mso-footer-margin:.5in;
770        mso-paper-source:0;}
771div.WordSection1
772        {page:WordSection1;}
773 /* List Definitions */
774 @list l0
775        {mso-list-id:72943423;
776        mso-list-type:hybrid;
777        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
778@list l0:level1
779        {mso-level-tab-stop:none;
780        mso-level-number-position:left;
781        text-indent:-.25in;}
782@list l0:level2
783        {mso-level-number-format:alpha-lower;
784        mso-level-tab-stop:none;
785        mso-level-number-position:left;
786        text-indent:-.25in;}
787@list l0:level3
788        {mso-level-number-format:roman-lower;
789        mso-level-tab-stop:none;
790        mso-level-number-position:right;
791        text-indent:-9.0pt;}
792@list l0:level4
793        {mso-level-tab-stop:none;
794        mso-level-number-position:left;
795        text-indent:-.25in;}
796@list l0:level5
797        {mso-level-number-format:alpha-lower;
798        mso-level-tab-stop:none;
799        mso-level-number-position:left;
800        text-indent:-.25in;}
801@list l0:level6
802        {mso-level-number-format:roman-lower;
803        mso-level-tab-stop:none;
804        mso-level-number-position:right;
805        text-indent:-9.0pt;}
806@list l0:level7
807        {mso-level-tab-stop:none;
808        mso-level-number-position:left;
809        text-indent:-.25in;}
810@list l0:level8
811        {mso-level-number-format:alpha-lower;
812        mso-level-tab-stop:none;
813        mso-level-number-position:left;
814        text-indent:-.25in;}
815@list l0:level9
816        {mso-level-number-format:roman-lower;
817        mso-level-tab-stop:none;
818        mso-level-number-position:right;
819        text-indent:-9.0pt;}
820@list l1
821        {mso-list-id:224948912;
822        mso-list-type:hybrid;
823        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
824@list l1:level1
825        {mso-level-tab-stop:none;
826        mso-level-number-position:left;
827        text-indent:-.25in;}
828@list l1:level2
829        {mso-level-number-format:alpha-lower;
830        mso-level-tab-stop:none;
831        mso-level-number-position:left;
832        text-indent:-.25in;}
833@list l1:level3
834        {mso-level-number-format:roman-lower;
835        mso-level-tab-stop:none;
836        mso-level-number-position:right;
837        text-indent:-9.0pt;}
838@list l1:level4
839        {mso-level-tab-stop:none;
840        mso-level-number-position:left;
841        text-indent:-.25in;}
842@list l1:level5
843        {mso-level-number-format:alpha-lower;
844        mso-level-tab-stop:none;
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970
971<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
972
973<div class=WordSection1>
974
975<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder Data
976- Fluroapatite</span><o:p></o:p></strong></h1>
977
978<p class=MsoNormal>In this tutorial you will refine the structure of <span
979class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
980using constant wavelength laboratory X-ray powder diffraction data. At the completion
981of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
982structure. The structure is hexagonal with four different kinds of atoms spread
983over seven different sites. The data was taken on a conventional Bragg-Brentano
984powder diffractometer using <span class=SpellE>CuK</span><sub><span
985style='font-family:Symbol'>a</span></sub> radiation.</p>
986
987<p class=MsoNormal>If you have not done so already, <a
988href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
989
990<p class=MsoNormal>We suggest that you do the <a
991href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
992before doing this one. Some things are covered there in more detail that we
993will not cover here.</p>
994
995<h2>Step 1: read in the data file</h2>
996
997<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1000the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1001mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1002minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1003into GSAS-II. This read option is set to read any of the powder data formats
1004(except neutron TOF time map files) defined for GSAS (angles in <span
1005class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
1006style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1008minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1009class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
1010the file directory to <b style='mso-bidi-font-weight:normal'><span
1011style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1012mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span
1013class=SpellE>fluroapatite</span></span></b><span style='font-family:"Calibri","sans-serif";
1014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1015minor-latin'> to find the file; you will need to change the file type to <b
1016style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1017file.</span></p>
1018
1019<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1020style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1021style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1022the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1024minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri","sans-serif";
1025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1026minor-latin'> data</span> file in the first dialog and press <b
1027style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1028mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1029minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1030class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1031"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1032minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1035minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1038minor-latin'>Yes</span></b></span> button to proceed.</p>
1039
1040<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1041style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1042style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1043the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1045minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1046dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1047"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1048minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1049
1050<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1051style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1052mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1053tree</span></b> window will have several entries and the plot window will show
1054the powder pattern</p>
1055
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1081
1082<h2>Step 2: Create the phase</h2>
1083
1084<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1085experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1086otherwise you’ll have to follow the steps used for the <a
1087href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1088the following information:</p>
1089
1090<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1091P 63/m, unit cell a = 9.372, c = 6.886</p>
1092
1093<p class=MsoNormal>Atom coordinates:</p>
1094
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1101  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1102  mso-add-space:auto;text-align:center'>TYPE</p>
1103  </td>
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1113  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1119  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1120  mso-add-space:auto;text-align:center'>Z</p>
1121  </td>
1122 </tr>
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1124  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
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1127  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
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1141  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
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1189  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1190  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1191  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1192  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1193  mso-add-space:auto;text-align:center'>0.397</p>
1194  </td>
1195  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1196  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1197  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1198  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1199  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1200  mso-add-space:auto;text-align:center'>0.367</p>
1201  </td>
1202  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1203  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1204  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1205  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1206  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1207  mso-add-space:auto;text-align:center'>0.25</p>
1208  </td>
1209 </tr>
1210 <tr style='mso-yfti-irow:4'>
1211  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1212  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1213  padding:0in 5.4pt 0in 5.4pt'>
1214  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1215  mso-add-space:auto;text-align:center'>F</p>
1216  </td>
1217  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1218  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1219  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1220  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1221  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1222  mso-add-space:auto;text-align:center'>0.0</p>
1223  </td>
1224  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1225  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1226  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1227  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1228  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1229  mso-add-space:auto;text-align:center'>0.0</p>
1230  </td>
1231  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1232  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1233  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1234  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1235  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1236  mso-add-space:auto;text-align:center'>0.25</p>
1237  </td>
1238 </tr>
1239 <tr style='mso-yfti-irow:5'>
1240  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1241  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1242  padding:0in 5.4pt 0in 5.4pt'>
1243  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1244  mso-add-space:auto;text-align:center'>O</p>
1245  </td>
1246  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1247  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1248  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1249  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1250  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1251  mso-add-space:auto;text-align:center'>0.325</p>
1252  </td>
1253  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1254  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1255  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1256  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1257  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1258  mso-add-space:auto;text-align:center'>0.485</p>
1259  </td>
1260  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1261  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1262  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1264  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1265  mso-add-space:auto;text-align:center'>0.25</p>
1266  </td>
1267 </tr>
1268 <tr style='mso-yfti-irow:6'>
1269  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1270  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1271  padding:0in 5.4pt 0in 5.4pt'>
1272  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1273  mso-add-space:auto;text-align:center'>O</p>
1274  </td>
1275  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1276  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1277  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1278  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1279  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1280  mso-add-space:auto;text-align:center'>0.591</p>
1281  </td>
1282  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1283  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1284  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1285  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1286  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1287  mso-add-space:auto;text-align:center'>0.469</p>
1288  </td>
1289  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1290  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1291  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1293  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1294  mso-add-space:auto;text-align:center'>0.25</p>
1295  </td>
1296 </tr>
1297 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1298  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1299  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1300  padding:0in 5.4pt 0in 5.4pt'>
1301  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1302  mso-add-space:auto;text-align:center'>O</p>
1303  </td>
1304  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1305  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1306  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1307  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1308  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1309  mso-add-space:auto;text-align:center'>0.340</p>
1310  </td>
1311  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1312  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1313  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1314  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1315  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1316  mso-add-space:auto;text-align:center'>0.258</p>
1317  </td>
1318  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1319  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1320  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1322  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1323  mso-add-space:auto;text-align:center'>0.07</p>
1324  </td>
1325 </tr>
1326</table>
1327
1328<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1329information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1330style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1331mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1332Phase menu</span></b> <span class=SpellE>menu</span> to see a <span
1333class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span
1334style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1335mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase
1336GSAS.EXP…</span></b> The file selection dialog will still be set to the
1337directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
1338style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1339mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
1340and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1341mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1342minor-latin'>Open</span></b> to open it. A small dialog box with a phase name
1343of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1344style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1345mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>’
1346will appear. We didn’t change it so press <b style='mso-bidi-font-weight:normal'><span
1347style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1348mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1349to accept it. </p>
1350
1351<h2>Step 3 Add the powder data to the phase</h2>
1352
1353<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1354style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1355mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1356tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1357style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1358mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1359entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1360style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1361mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
1362Select it.to view the <span class=SpellE>fap</span> phase information</p>
1363
1364<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1365 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:425.25pt;
1366 height:365.25pt;visibility:visible;mso-wrap-style:square'>
1367 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1368</v:shape><![endif]--><![if !vml]><img border=0 width=567 height=487
1369src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1370
1371<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1372formula units per cell. To add the powder data to this phase click on the Data
1373tab and then select <b style='mso-bidi-font-weight:normal'><span
1374style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1375mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1376powder histograms</span></b> from the menu. A <b style='mso-bidi-font-weight:
1377normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1378minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use
1379data</span></b> window will appear with only one choice <b style='mso-bidi-font-weight:
1380normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1381minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR
1382FAP.XRA: BANK 1</span></b>. Select it and press <b style='mso-bidi-font-weight:
1383normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1384minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1385The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1387minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1388normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1389minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1390PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again</p>
1391
1392<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1393 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
1394 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1395 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1396</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1397src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1398
1399<p class=MsoNormal>We will return to this window later when we consider the
1400effect of crystallite size and mustrain broadening.</p>
1401
1402<h2>Step 4: Adjust background parameterization</h2>
1403
1404<p class=MsoNormal>You may have noticed that the background in this powder
1405pattern rises significantly at low angles; there is also a less apparent rise
1406at the high angle end as well. The default background function doesn’t handle
1407this very well so find the <b style='mso-bidi-font-weight:normal'><span
1408style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1409mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1410item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1411"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1412minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1413the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1415minor-latin'>GSAS-II data tree</span></b> and press it. The <b
1416style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1417mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1418minor-latin'>Background</span></b> window will appear</p>
1419
1420<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1421 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1422 height:141pt;visibility:visible;mso-wrap-style:square'>
1423 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1424</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1425src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1426
1427<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1428normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1429minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1430interpolate</span></b> and the number of coefficients. <span class=GramE>to</span>
1431<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1433minor-latin'>9. </span></b>This will background points at the two limits and at
1434equal spaces in the <span class=GramE>log(</span>2<span style='font-family:
1435Symbol'>Q</span>) in between so there are more where the background is changing
1436most rapidly. A linear interpolation is then used to compute the background for
1437all points in the pattern during the Rietveld refinement.</p>
1438
1439<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1440
1441<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1442refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1443style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1445Parameters</span></b>) and background will be refined. Press <b
1446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1448minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1449normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1450minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1451data tree</span></b> menu. You will be asked for a project file <span
1452class=GramE>name,</span> we used ‘<span class=SpellE>f<b style='mso-bidi-font-weight:
1453normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1454minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’
1455and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1456style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1457mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1458The <span class=GramE>refinement proceeds and when complete</span> (<span
1459class=SpellE>Rwp</span> ~42.8%) a small dialog box will appear asking <b
1460style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1462minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight:
1463normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1464minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1465the windows will be updated and a new plot is displayed.</p>
1466
1467<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1468 id="Picture_x0020_14" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1469 height:450pt;visibility:visible;mso-wrap-style:square'>
1470 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1471</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1472src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1473
1474<p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the
1475difference is that the calculated peaks are out of place.</span> This is due to
1476lattice parameters and also that in this Bragg-Brentano experiment the sample
1477position is offset from the focusing circle. <b style='mso-bidi-font-weight:
1478normal'>Important</b>: this is the most likely reason for peaks displacement
1479errors in laboratory data, not the zero point. The lattice parameter flag is on
1480the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1482minor-latin'>General</span></b> tab for the <b style='mso-bidi-font-weight:
1483normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1484minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1485<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1486style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1487mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>
1488and the sample displacement is found on the <b style='mso-bidi-font-weight:
1489normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1490minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1491Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
1492style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1493mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA:
1494BANK1 </span></b>in the <b style='mso-bidi-font-weight:normal'><span
1495style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1496mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1497tree</span></b>. Go to both places and set those flags.</p>
1498
1499<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1500
1501<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1502normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1503minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1504menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1505mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1506minor-latin'>GSAS-II data tree</span></b> window. The plot will <span
1507class=GramE>be</span><w:Sdt ShowingPlcHdr="t" Temporary="t" ID="568603642">[Type
1508 a quote from the document or the summary of an interesting point. You can
1509 position the text box anywhere in the document. Use the Drawing Tools tab to
1510 change the formatting of the pull quote text box.]</w:Sdt></p>
1511
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1521 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1522 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
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1555" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1556position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1557width:252px;height:218px'>
1558
1559<table cellpadding=0 cellspacing=0>
1560 <tr>
1561  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1562  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1563  z-index:251659264'>
1564  <table cellpadding=0 cellspacing=0 width="100%">
1565   <tr>
1566    <td><![endif]>
1567    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1568    class=shape>
1569    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
1570    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1571    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1572    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
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1577      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1578    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1579    src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1580    </div>
1581    <![if !mso]></td>
1582   </tr>
1583  </table>
1584  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1585 </tr>
1586</table>
1587
1588</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1589 id="Picture_x0020_18" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1590 height:450pt;visibility:visible;mso-wrap-style:square'>
1591 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1592</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1593src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1594
1595<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1596class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of
1597the differences are in the widths of the peaks so we should refine crystallite
1598size and <span class=SpellE>mustrain</span> parameters next.</p>
1599
1600<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1601
1602<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1603style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1604mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1605class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1606normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1607minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1608data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1609style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1610mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1611tab, change the size value to 1.0 and set the refine flags for both size and <span
1612class=SpellE>mustrain</span>. The window should look like</p>
1613
1614<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1615 id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1616 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1617 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1618</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1619src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1620
1621<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1622normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1623minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1624menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1625"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1626minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1627window. Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps
1628around on the progress bar; that is a consequence of how the <span
1629class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares
1630minimization. The result in the end is noticeably better than before (<span
1631class=SpellE>Rwp</span>=11.4%)</p>
1632
1633<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1634 id="Picture_x0020_21" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1635 height:450pt;visibility:visible;mso-wrap-style:square'>
1636 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1637</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1638src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1639
1640<h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
1641
1642<p class=MsoNormal>Now we can refine atom parameters. Select <b
1643style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1645minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1646style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1648minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1649style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1651for <span class=SpellE>fap</span></span></b> window will display</p>
1652
1653<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1654 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1655 height:225pt;visibility:visible;mso-wrap-style:square'>
1656 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1657</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1658src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1659
1660<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1663column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
1664style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
1666controls</span></b></p>
1667
1668<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1669 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
1670 height:252pt;visibility:visible;mso-wrap-style:square'>
1671 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
1672</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1673src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1674
1675<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1676style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1677mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
1678coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
1679style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1680mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
1681parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1682style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1683mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1684The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
1687normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1688minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1689flags</p>
1690
1691<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1692 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1693 height:225pt;visibility:visible;mso-wrap-style:square'>
1694 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
1695</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1696src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1697
1698<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
1699normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1700minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1701menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1702"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1703minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1704window. The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and
1705the plot is pretty much the same as before</p>
1706
1707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1708 id="Picture_x0020_25" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1709 height:450pt;visibility:visible;mso-wrap-style:square'>
1710 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1712src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1713
1714<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
1715
1716<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1717 id="Picture_x0020_26" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1718 height:225pt;visibility:visible;mso-wrap-style:square'>
1719 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
1720</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1721src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1722
1723<p class=MsoNormal>The refinement is now essentially complete. The console
1724displays the result of the last cycle of refinement with values and <span
1725class=SpellE>esds</span> for all the parameters</p>
1726
1727<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1728results:<br>
1729---------------------------------------------------------------------------------------------------<br>
1730Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1731observations:<span style='mso-spacerun:yes'>  </span>5751<span
1732style='mso-spacerun:yes'>  </span>Number of parameters:<span
1733style='mso-spacerun:yes'>  </span>34<br>
1734Refinement time =<span style='mso-spacerun:yes'>   </span>18.062s,<span
1735style='mso-spacerun:yes'>    </span>4.516s/cycle, for 4 cycles<br>
1736<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>   </span>10.20%,
1737chi**2 =<span style='mso-spacerun:yes'>      </span>18996.3, reduced chi**2
1738=<span style='mso-spacerun:yes'>   </span>3.32<br>
1739<span class=SpellE>arning</span>: invalid value encountered in divide<br>
1740<br>
1741Phases:<br>
1742Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
1743Reciprocal metric tensor:<br>
1744<span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>  
1745</span><span style='mso-spacerun:yes'>         </span>A11<span
1746style='mso-spacerun:yes'>            </span>A22<span
1747style='mso-spacerun:yes'>            </span>A33<span
1748style='mso-spacerun:yes'>            </span>A12<span
1749style='mso-spacerun:yes'>            </span>A13<span
1750style='mso-spacerun:yes'>            </span>A23<br>
1751<span style='mso-spacerun:yes'> </span>values:<span
1752style='mso-spacerun:yes'>    </span>0.015177579<span
1753style='mso-spacerun:yes'>    </span>0.015177579<span
1754style='mso-spacerun:yes'>    </span>0.021087097<span
1755style='mso-spacerun:yes'>    </span>0.015177579<span
1756style='mso-spacerun:yes'>    </span>0.000000000<span
1757style='mso-spacerun:yes'>    </span>0.000000000<br>
1758<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1759style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1760</span>0.000000312<span style='mso-spacerun:yes'>                  
1761</span>0.000000250<br>
1762New unit cell:<br>
1763<span style='mso-spacerun:yes'> </span>names :<span
1764style='mso-spacerun:yes'>           </span>a<span
1765style='mso-spacerun:yes'>           </span>b<span
1766style='mso-spacerun:yes'>           </span>c<span
1767style='mso-spacerun:yes'>       </span>alpha<span
1768style='mso-spacerun:yes'>        </span>beta<span
1769style='mso-spacerun:yes'>       </span>gamma<span
1770style='mso-spacerun:yes'>      </span>Volume<br>
1771<span style='mso-spacerun:yes'> </span>values:<span
1772style='mso-spacerun:yes'>    </span>9.372773<span style='mso-spacerun:yes'>   
1773</span>9.372773<span style='mso-spacerun:yes'>    </span>6.886390<span
1774style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1775</span>90.0000<span style='mso-spacerun:yes'>    </span>120.0000<span
1776style='mso-spacerun:yes'>     </span>523.912<br>
1777<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1778style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1779</span>0.000185<span style='mso-spacerun:yes'>               
1780</span>0.000041<span style='mso-spacerun:yes'>                          </span><span
1781style='mso-spacerun:yes'>                 </span>0.008<br>
1782<br>
1783Atoms:<br>
1784<span style='mso-spacerun:yes'>  </span>name<span
1785style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1786</span>y<span style='mso-spacerun:yes'>         </span>z<span
1787style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1788style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1789style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1790</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1791style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1792</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1793---------------------------------------------------------------------------------------------------<br>
1794<span style='mso-spacerun:yes'>   </span>CA1<span style='mso-spacerun:yes'>    
1795</span><span class=SpellE>Ca</span>:<br>
1796values:<span style='mso-spacerun:yes'>   </span>0.33333<span
1797style='mso-spacerun:yes'>   </span>0.66667<span style='mso-spacerun:yes'>  
1798</span>0.00176<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1799sig<span style='mso-spacerun:yes'>   </span>:<span
1800style='mso-spacerun:yes'>                       </span>0.00029<span
1801style='mso-spacerun:yes'>         </span>0.00036<br>
1802<span style='mso-spacerun:yes'>   </span>CA2<span style='mso-spacerun:yes'>    
1803</span><span class=SpellE>Ca</span>:<br>
1804values:<span style='mso-spacerun:yes'>   </span>0.24157<span
1805style='mso-spacerun:yes'>   </span>0.99219<span style='mso-spacerun:yes'>  
1806</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00723<br>
1807sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1808</span>0.00015<span style='mso-spacerun:yes'>   </span>0.00019<span
1809style='mso-spacerun:yes'>                   </span>0.00028<br>
1810<span style='mso-spacerun:yes'>    </span>P3<span
1811style='mso-spacerun:yes'>      </span>P:<br>
1812values:<span style='mso-spacerun:yes'>   </span>0.39688<span
1813style='mso-spacerun:yes'>   </span>0.36762<span style='mso-spacerun:yes'>  
1814</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00759<br>
1815sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1816</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
1817style='mso-spacerun:yes'>                   </span>0.00040<br>
1818<span style='mso-spacerun:yes'>    </span>F4<span
1819style='mso-spacerun:yes'>      </span>F:<br>
1820values:<span style='mso-spacerun:yes'>   </span>0.00000<span
1821style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1822</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01668<br>
1823sig<span style='mso-spacerun:yes'>   </span>:<span
1824style='mso-spacerun:yes'>                                       </span>0.00137<br>
1825<span style='mso-spacerun:yes'>    </span>O5<span
1826style='mso-spacerun:yes'>      </span>O:<br>
1827values:<span style='mso-spacerun:yes'>   </span>0.32553<span
1828style='mso-spacerun:yes'>   </span>0.48512<span style='mso-spacerun:yes'>  
1829</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1830sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1831</span>0.00042<span style='mso-spacerun:yes'>   </span>0.00043<span
1832style='mso-spacerun:yes'>                   </span>0.00104<br>
1833<span style='mso-spacerun:yes'>    </span>O6<span
1834style='mso-spacerun:yes'>      </span>O:<br>
1835values:<span style='mso-spacerun:yes'>   </span>0.58982<span
1836style='mso-spacerun:yes'>   </span>0.46887<span style='mso-spacerun:yes'>  
1837</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01071<br>
1838sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1839</span>0.00044<span style='mso-spacerun:yes'>   </span>0.00047<span
1840style='mso-spacerun:yes'>                   </span>0.00110<br>
1841<span style='mso-spacerun:yes'>    </span>O7<span
1842style='mso-spacerun:yes'>      </span>O:<br>
1843values:<span style='mso-spacerun:yes'>   </span>0.33994<span
1844style='mso-spacerun:yes'>   </span>0.25894<span style='mso-spacerun:yes'>  
1845</span>0.07098<span style='mso-spacerun:yes'>   </span>1.000 0.01035<br>
1846sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1847</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00034<span
1848style='mso-spacerun:yes'>   </span>0.00034<span
1849style='mso-spacerun:yes'>         </span>0.00077<br>
1850<br>
1851Phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><span
1852style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
1853</span>PWDR FAP.XRA: BANK1<br>
1854---------------------------------------------------------------------------------------------------<br>
1855Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br>
1856<br>
1857Size model:<span style='mso-spacerun:yes'>     </span>isotropic
1858equatorial:<span style='mso-spacerun:yes'>       </span>0.400, sig:<span
1859style='mso-spacerun:yes'>   </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span
1860style='mso-spacerun:yes'>      </span>1.0000<br>
1861<br>
1862<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
1863style='mso-spacerun:yes'>       </span>966.1, sig:<span
1864style='mso-spacerun:yes'>     </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span
1865style='mso-spacerun:yes'>      </span>1.0000<br>
1866<br>
1867Histogram:<span style='mso-spacerun:yes'>  </span>PWDR FAP.XRA: BANK1<span
1868style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
1869</span>0<br>
1870---------------------------------------------------------------------------------------------------<br>
1871Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in
1872this histogram<br>
1873Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
1874<br>
1875Sample Parameters:<br>
1876names :<span style='mso-spacerun:yes'>         </span>Scale<span
1877style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
1878</span>Transparency<br>
1879values:<span style='mso-spacerun:yes'>       </span>42.2328<span
1880style='mso-spacerun:yes'>       </span>67.4518<span
1881style='mso-spacerun:yes'>        </span>0.0000<br>
1882sig<span style='mso-spacerun:yes'>   </span>:<span
1883style='mso-spacerun:yes'>        </span>0.1416<span
1884style='mso-spacerun:yes'>        </span>0.3528<br>
1885<br>
1886Background function:<span style='mso-spacerun:yes'>  </span>log interpolate<br>
1887value :<span style='mso-spacerun:yes'>      </span>623.3<span
1888style='mso-spacerun:yes'>     </span>404.2<span style='mso-spacerun:yes'>    
1889</span>262.4<span style='mso-spacerun:yes'>     </span>153.8<span
1890style='mso-spacerun:yes'>     </span>104.4<span style='mso-spacerun:yes'>    
1891</span>71.28<span style='mso-spacerun:yes'>     </span>50.69<span
1892style='mso-spacerun:yes'>     </span>49.62<span style='mso-spacerun:yes'>    
1893</span>61.33<br>
1894sig<span style='mso-spacerun:yes'>   </span>:<span
1895style='mso-spacerun:yes'>      </span>5.265<span style='mso-spacerun:yes'>    
1896</span>3.069<span style='mso-spacerun:yes'>     </span>2.323<span
1897style='mso-spacerun:yes'>     </span>1.753<span style='mso-spacerun:yes'>    
1898</span>1.311<span style='mso-spacerun:yes'>    </span>0.9978<span
1899style='mso-spacerun:yes'>    </span>0.9045<span style='mso-spacerun:yes'>    
1900</span>1.121<span style='mso-spacerun:yes'>     </span>1.425<o:p></o:p></span></p>
1901
1902<h2><span class=GramE>Step 9.</span> Draw the structure</h2>
1903
1904<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
1905ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls.
1906Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1907"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1908minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
1909in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1910mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1911minor-latin'>GSAS-II data tree</span></b> and selecting the <b
1912style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1913mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1914minor-latin'>Drawing Options</span></b> tab. The <b style='mso-bidi-font-weight:
1915normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1916minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1917data for <span class=SpellE>fap</span></span></b> window shows <b
1918style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1920minor-latin'>Drawing controls</span></b></p>
1921
1922<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1923 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
1924 height:260.25pt;visibility:visible;mso-wrap-style:square'>
1925 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
1926</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
1927src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1928
1929<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
1930style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1931mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1932minor-latin'>fap</span></b></span> showing some balls in various colors.</p>
1933
1934<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1935 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
1936 height:339pt;visibility:visible;mso-wrap-style:square'>
1937 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="4503f"
1938  cropbottom="26149f" cropleft="46428f" cropright="4445f"/>
1939</v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
1940src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1941
1942<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1944minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
1945controls; </span></b>you can change them to change the how the structure is
1946displayed. Set the <b style='mso-bidi-font-weight:normal'><span
1947style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1948mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show unit
1949cell?</span></b> <span class=GramE>check</span> box (the drawing will show the
1950unit cell edges) and then press the <b style='mso-bidi-font-weight:normal'><span
1951style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1952mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b>
1953tab; this will show the list of atoms that are drawn in the picture.</p>
1954
1955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1956 id="Picture_x0020_30" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
1957 height:225pt;visibility:visible;mso-wrap-style:square'>
1958 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
1960src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1961
1962<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
1963normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1964minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1965table; there are columns that allow you to change how the atoms are displayed,
1966their labels and their color all controlled on an atom-by-atom basis. Now if
1967the contents of the <b style='mso-bidi-font-weight:normal'><span
1968style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1969mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1970table change (e.g. by refinement) then you must manually update the <b
1971style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1973minor-latin'>Draw Atoms</span></b> table by erasing all the <b
1974style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1976minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
1977the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1978mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1979minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
1980all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1982minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
1983corner of the table. All atoms will be highlighted in dark gray. Then press <b
1984style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1985mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1986minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight:
1987normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1988minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
1989Atoms</span></b> menu. All the atoms will vanish and then reappear with updated
1990values. Now we can draw the structure assured that we are using the final
1991result from the refinement. </p>
1992
1993<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
1994tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit
1995cell box (the box should already be visible) do the following steps:</p>
1996
1997<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1998style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1999style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2000all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2001style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2002mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2003tab by double clicking in upper left corner box of the table. All atoms in the
2004table are then displayed in dark gray and they all are green on the drawing
2005indicating their selection.</p>
2006
2007<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2008style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2009style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2010<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2011mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012minor-latin'>Edit/Fill unit cell</span></b> from the <b style='mso-bidi-font-weight:
2013normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2014minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2015Atoms</span></b> menu. The drawing will show the unit cell filled with atoms in
2016positions equivalent to the original set and the <b style='mso-bidi-font-weight:
2017normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2018minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2019Atoms</span></b> table will have all of them listed. The <span class=SpellE><b
2020style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2021mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2022minor-latin'>Sym</span></b></span><b style='mso-bidi-font-weight:normal'><span
2023style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2024mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Op</span></b>
2025column in the table shows the symmetry operator number and unit cell
2026translation used to generate that position.</p>
2027
2028<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2029style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2030style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2031click on the column label <b style='mso-bidi-font-weight:normal'><span
2032style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2033mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2034A small dialog window will appear with a list of element types in this
2035structure. Select <b style='mso-bidi-font-weight:normal'><span
2036style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2037mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2038by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2039style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2040mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2041All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2042mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2043minor-latin'>P</span></b> atoms will be bright green and they will be
2044highlighted in dark gray in the table</p>
2045
2046<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2047style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2048style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2049<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2051minor-latin'>Edit/Fill CN-sphere</span></b> in the <b style='mso-bidi-font-weight:
2052normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2053minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2054Atoms</span></b> menu. Each <b style='mso-bidi-font-weight:normal'><span
2055style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2056mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2057atom will now have its full complement of 4 O atoms.</p>
2058
2059<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2060style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2061style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2062step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2063style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2064mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2065atoms again.</p>
2066
2067<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2068style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2069style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2070<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2072minor-latin'>Edit/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2073normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2074minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2075Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2076atom drawing styles. Notice the first one is blank; that will cause the atom to
2077not be drawn. Select <b style='mso-bidi-font-weight:normal'><span
2078style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2079mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedral</span></b>
2080and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2081mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2082minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
2083style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2084mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2085atom will be drawn as a brass colored polyhedron (with too many faces to be a
2086tetrahedron because a nearby <span class=SpellE>Ca</span> atom was included –
2087this will be fixed in a moment).</p>
2088
2089<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2090style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2091style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2092<span class=GramE>do step</span> 3 yet again but this time select the <b
2093style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2094mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2095minor-latin'>O</span></b> atoms.</p>
2096
2097<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2098style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2099style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2100<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2102minor-latin'>Edit/Atom style</span></b> and pick the blank entry and press <b
2103style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2104mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2105minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2106class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p>
2107
2108<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2109style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2110style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2111the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2112mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2113minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2114normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2115minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2116search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2117style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2118mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2119and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2120mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2121minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2122immediately change to tetrahedra.</p>
2123
2124<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2126style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2127can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2128"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2129minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2130make all the balls any size you desire.</p>
2131
2132<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2134style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2135you don’t like the fact that both <span class=SpellE>Ca</span> and F are in a
2136very similar green, you can change this. Select the <b style='mso-bidi-font-weight:
2137normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2138minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2139Atoms</span></b> tab, then do step 3 selecting the <span class=SpellE><b
2140style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2142minor-latin'>Ca</span></b></span> atoms.</p>
2143
2144<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2145style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2146style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2147<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2148mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2149minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2150normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2151minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2152Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2153dialog is operating system dependent – we will assume you are using a Windows7
2154machine). The dialog box looks like</p>
2155
2156<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2157 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2158 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2159 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2160</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2161src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2162
2163<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2164to a) choose your color by either finding it in <b style='mso-bidi-font-weight:
2165normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2166minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2167colors</span></b> or by moving the cross around on the spectrum display b)
2168press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2169mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2170minor-latin'>Add to Custom Colors</span></b>; that puts it in the <b
2171style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2173minor-latin'>Custom colors</span></b> table c) Select that custom color and
2174press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2176minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
2177(you may have to select the plot for that to happen) and the color will appear
2178in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2180minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2183minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2184default colors. In my drawing I’ve made the <span class=SpellE>Ca</span> atoms
2185a medium gray</p>
2186
2187<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2188 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2189 height:372pt;visibility:visible;mso-wrap-style:square'>
2190 <v:imagedata src="Laboratory%20X_files/image021.png" o:title="" croptop="5394f"
2191  cropbottom="23471f" cropleft="7248f" cropright="43454f"/>
2192</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2193src="Laboratory%20X_files/image022.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p>
2194
2195<h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
2196
2197<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2198the atoms you select in the Atoms table with controls on the range of atom-atom
2199distances to consider either globally or by atom type. </p>
2200
2201<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2202style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2203style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2204start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2205"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2206minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2207style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2208mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2209minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2210
2211<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2212style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2213style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2214the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span
2215class=GramE>an</span> “<b style='mso-bidi-font-weight:normal'><span
2216style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2217mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0</span></b>”).
2218Add to the selection the other <span class=SpellE>Ca</span> atom and the P atom
2219in the same way with the Ctrl key down; all will be highlighted in dark gray.</p>
2220
2221<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2222style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2223style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2224<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2225mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2226minor-latin'>Compute/Distances Angles</span></b> from the <b style='mso-bidi-font-weight:
2227normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2228minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2229menu. A small dialog box will appear</p>
2230
2231<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2232 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2233 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2234 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2235</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2236src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2237
2238<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2239on various atom radii to consider for both distance and angle calculations as
2240well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2241tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2242"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2243minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b> and <b
2244style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2245mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2246minor-latin'>Angle search factors</span></b> may be too large for this case.
2247Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2248"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2249minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
2250style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2251mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2252minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2253tables of individual atom distances and angles with <span class=SpellE>esds</span>
2254as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p>
2255
2256<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2257<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2258phase <span class=SpellE>fap</span><br>
2259********************************************************************************<br>
2260<br>
2261<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2262<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2263primitive hexagonal<br>
2264<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2265<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2266<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2267<br>
2268<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2269<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2270</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2271style='mso-spacerun:yes'>    </span>Z<span
2272style='mso-spacerun:yes'>               </span>( 2)<span
2273style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2274</span>X ,1/2+Z<br>
2275<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2276</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2277style='mso-spacerun:yes'>    </span>Z<span
2278style='mso-spacerun:yes'>               </span>( 4)<span
2279style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2280</span>-Y ,1/2+Z<br>
2281<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2282</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2283style='mso-spacerun:yes'>    </span>Z<span
2284style='mso-spacerun:yes'>               </span>( 6)<span
2285style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'> 
2286</span><span style='mso-spacerun:yes'> </span>Y-X,1/2+Z<br>
2287<br>
2288<br>
2289<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2290c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2291class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2292<br>
2293<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2294class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2295style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2296</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2297********************************************************************************<br>
2298<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2299</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2300class=GramE>dist.</span><span style='mso-spacerun:yes'>       </span>CA1<span
2301style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2302style='mso-spacerun:yes'>          </span>O5<span
2303style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2304style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2305style='mso-spacerun:yes'>          </span>O6<span
2306style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2307<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2308</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2309style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2310</span>3.4674(30)<br>
2311<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2312</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2313style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2314</span>3.4190(14)<span style='mso-spacerun:yes'>    </span>180.000<br>
2315<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2316</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2317style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2318</span>2.3872(28)<span style='mso-spacerun:yes'>   </span>135.73(14)<span
2319style='mso-spacerun:yes'>  </span>44.27(14)<br>
2320<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2321</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2322style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2323</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2324style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2325</span>74.38(21)<br>
2326<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2327</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2328style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2329</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2330style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2331</span>74.38(21)<span style='mso-spacerun:yes'>   </span>74.38(21)<br>
2332<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2333</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2334style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2335</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>45.20(15)<span
2336style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2337</span>124.33(22)<span style='mso-spacerun:yes'>  </span>154.25(23)<span
2338style='mso-spacerun:yes'>  </span>92.82(17)<br>
2339<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2340</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2341style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2342</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2343style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2344</span>92.81(17)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2345style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2346</span>75.83(23)<br>
2347<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2348</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2349style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2350</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2351style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2352</span>154.25(23)<span style='mso-spacerun:yes'>  </span>92.82(17)<span
2353style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2354</span>75.83(23)<span style='mso-spacerun:yes'>   </span>75.83(23)<br>
2355<br>
2356<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2357style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2358</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2359style='mso-spacerun:yes'>        </span>0.25<br>
2360********************************************************************************<br>
2361<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2362</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2363class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2364style='mso-spacerun:yes'>          </span>O6<span
2365style='mso-spacerun:yes'>          </span>O7 <span
2366style='mso-spacerun:yes'>         </span><span class=SpellE>O7</span><span
2367style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2368<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2369</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2370style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2371</span>2.3016(11)<br>
2372<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2373</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2374style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2375</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2376<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2377</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2378style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2379</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2380style='mso-spacerun:yes'>   </span>74.61(21)<br>
2381<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2382</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2383style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2384</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2385style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2386</span>135.16(23)<br>
2387<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2388</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2389style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2390</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2391style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2392</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2393<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2394</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2395style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2396</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2397style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2398</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2399style='mso-spacerun:yes'>   </span>135.16(23)<br>
2400<br>
2401<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2402style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2403</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2404style='mso-spacerun:yes'>      </span><span
2405style='mso-spacerun:yes'>  </span>0.25<br>
2406********************************************************************************<br>
2407<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2408</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2409class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2410style='mso-spacerun:yes'>          </span>O6<span
2411style='mso-spacerun:yes'>          </span>O7<br>
2412<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2413</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2414style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2415</span>1.548(4)<br>
2416<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2417</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2418style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2419</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2420<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2421</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2422style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2423</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2424style='mso-spacerun:yes'>  </span>108.59(29)<br>
2425<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2426</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2427style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2428</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2429style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2430</span>108.8(4)<o:p></o:p></span></p>
2431
2432<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you
2433can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span>
2434radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
2435style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2436mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2437and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2438mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2439minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and
24401.9, respectively, gave</p>
2441
2442<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2443<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2444phase <span class=SpellE>fap</span><br>
2445********************************************************************************<br>
2446<br>
2447<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2448<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2449primitive hexagonal<br>
2450<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2451<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2452<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2453<br>
2454<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2455<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2456</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2457style='mso-spacerun:yes'>    </span>Z<span
2458style='mso-spacerun:yes'>               </span>( 2)<span
2459style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2460</span>X ,1/2+Z<br>
2461<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2462</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2463style='mso-spacerun:yes'>    </span>Z<span
2464style='mso-spacerun:yes'>               </span>( 4)<span
2465style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2466</span>-Y ,1/2+Z<br>
2467<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2468</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2469style='mso-spacerun:yes'>    </span>Z<span
2470style='mso-spacerun:yes'>               </span>( 6)<span
2471style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2472</span>Y-X,1/2+Z<br>
2473<br>
2474<br>
2475<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2476c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2477class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2478<br>
2479<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2480class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2481style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2482</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2483********************************************************************************<br>
2484<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2485</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2486class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2487style='mso-spacerun:yes'>      </span><span
2488style='mso-spacerun:yes'>    </span><span class=SpellE>O5</span><span
2489style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2490style='mso-spacerun:yes'>          </span>O6<span
2491style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2492<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2493</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2494style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2495</span>2.3872(28)<br>
2496<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2497</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2498style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2499</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<br>
2500<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2501</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2502style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2503</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<span
2504style='mso-spacerun:yes'>   </span>74.38(21)<br>
2505<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2506</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2507style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2508</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2509style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2510</span>92.82(17)<br>
2511<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2512</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2513style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2514</span>2.460(4)<span style='mso-spacerun:yes'>    </span>92.81(17)<span
2515style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2516</span>154.25(23)<span style='mso-spacerun:yes'>  </span>75.83(23)<br>
2517<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2518</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2519style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2520</span>2.460(4)<span style='mso-spacerun:yes'>    </span>154.25(23)<span
2521style='mso-spacerun:yes'>  </span>92.82(17)<span style='mso-spacerun:yes'>  
2522</span>124.33(22)<span style='mso-spacerun:yes'>  </span>75.83(23)<span
2523style='mso-spacerun:yes'>   </span>75.83(23)<br>
2524<br>
2525<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2526style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2527</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2528style='mso-spacerun:yes'>        </span>0.25<br>
2529********************************************************************************<br>
2530<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2531</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2532class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2533style='mso-spacerun:yes'>          </span>O6<span
2534style='mso-spacerun:yes'>          </span>O7<span
2535style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2536style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2537<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2538</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2539style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2540</span>2.3016(11)<br>
2541<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2542</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2543style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2544</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2545<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2546</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2547style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2548</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2549style='mso-spacerun:yes'>   </span>74.61(21)<br>
2550<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2551</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2552style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2553</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2554style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2555</span>135.16(23)<br>
2556<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2557</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2558style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2559</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2560style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2561</span>77.52(11)<span style='mso-spacerun:yes'>  </span><span
2562style='mso-spacerun:yes'> </span>141.11(28)<br>
2563<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2564</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2565style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2566</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2567style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2568</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2569style='mso-spacerun:yes'>   </span>135.16(23)<br>
2570<br>
2571<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2572style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2573</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2574style='mso-spacerun:yes'>        </span>0.25<br>
2575********************************************************************************<br>
2576<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2577</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2578class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2579style='mso-spacerun:yes'>          </span>O6<span
2580style='mso-spacerun:yes'>          </span>O7<br>
2581<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2582</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2583style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2584</span>1.548(4)<br>
2585<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2586</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2587style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2588</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2589<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2590</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2591style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2592</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2593style='mso-spacerun:yes'>  </span>108.59(29)<br>
2594<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2595</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2596style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2597</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2598style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2599</span>108.8(4)<o:p></o:p></span></p>
2600
2601<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
2602
2603<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
2604class=SpellE>fluroapatite</span>.</p>
2605
2606<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2607
2608<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2609
2610</div>
2611
2612</body>
2613
2614</html>
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